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Uncovering Relationships between the Electronic Self-Energy and Coupled-Cluster Doubles Theory.

作者信息

Coveney Christopher J N

机构信息

Department of Physics, University of Oxford, Oxford OX1 3PJ, U.K.

出版信息

J Phys Chem A. 2025 Sep 18;129(37):8689-8698. doi: 10.1021/acs.jpca.5c03750. Epub 2025 Sep 9.

DOI:10.1021/acs.jpca.5c03750
PMID:40926317
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12451661/
Abstract

We derive the coupled-cluster doubles (CCD) amplitude equations by introduction of the particle-hole-time decoupled electronic self-energy. The resulting analysis leads to an expression for the ground-state correlation energy that is exactly of the form obtained in coupled-cluster doubles theory. We demonstrate the relationship to the ionization potential/electron affinity equation-of-motion coupled-cluster doubles (IP/EA-EOM-CCD) eigenvalue problem by coupling the reverse-time self-energy contributions while maintaining particle-hole separability. The formal relationships established are demonstrated by exact solution of the Hubbard dimer.

摘要
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/88cc/12451661/31a68c01857a/jp5c03750_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/88cc/12451661/938469dc2a70/jp5c03750_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/88cc/12451661/8b22442203d4/jp5c03750_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/88cc/12451661/f747aad0064e/jp5c03750_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/88cc/12451661/23fa99bca141/jp5c03750_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/88cc/12451661/e4e0a188435d/jp5c03750_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/88cc/12451661/31a68c01857a/jp5c03750_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/88cc/12451661/938469dc2a70/jp5c03750_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/88cc/12451661/8b22442203d4/jp5c03750_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/88cc/12451661/f747aad0064e/jp5c03750_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/88cc/12451661/23fa99bca141/jp5c03750_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/88cc/12451661/e4e0a188435d/jp5c03750_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/88cc/12451661/31a68c01857a/jp5c03750_0006.jpg

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